4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide

C32H36F3N9O2S — CID 25171628

IUPAC4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc(NC(=O)CN3CCCCC3)s2)nn1
InChIInChI=1S/C32H36F3N9O2S/c1-21-6-7-22(30(46)37-24-15-23(32(33,34)35)16-25(17-24)43-12-10-41(2)11-13-43)14-27(21)44-19-26(39-40-44)28-18-36-31(47-28)38-29(45)20-42-8-4-3-5-9-42/h6-7,14-19H,3-5,8-13,20H2,1-2H3,(H,37,46)(H,36,38,45)
InChIKeyPRYGEWXLCINMKW-UHFFFAOYSA-N
MW667.76 g/mol
LogP5.15
Rot. Bonds8

About 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide

4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide (PubChem CID 25171628) has the molecular formula C32H36F3N9O2S and a molecular weight of 667.76 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide
PubChem CID25171628
Molecular FormulaC32H36F3N9O2S
Molecular Weight667.76 g/mol
Exact Mass667.27
IUPAC Name4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc(NC(=O)CN3CCCCC3)s2)nn1
InChIInChI=1S/C32H36F3N9O2S/c1-21-6-7-22(30(46)37-24-15-23(32(33,34)35)16-25(17-24)43-12-10-41(2)11-13-43)14-27(21)44-19-26(39-40-44)28-18-36-31(47-28)38-29(45)20-42-8-4-3-5-9-42/h6-7,14-19H,3-5,8-13,20H2,1-2H3,(H,37,46)(H,36,38,45)
InChIKeyPRYGEWXLCINMKW-UHFFFAOYSA-N
XLogP5.15
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.76
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide?
The IUPAC name of 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide (CID 25171628) is 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide is Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc(NC(=O)CN3CCCCC3)s2)nn1.
What is the InChIKey of 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide?
The InChIKey is PRYGEWXLCINMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N9O2S/c1-21-6-7-22(30(46)37-24-15-23(32(33,34)35)16-25(17-24)43-12-10-41(2)11-13-43)14-27(21)44-19-26(39-40-44)28-18-36-31(47-28)38-29(45)20-42-8-4-3-5-9-42/h6-7,14-19H,3-5,8-13,20H2,1-2H3,(H,37,46)(H,36,38,45).
What are the key properties of 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide?
4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide has a molecular weight of 667.76 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide is sourced from PubChem (CID 25171628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).